(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol

C36H56O7Si — CID 135019606

IUPAC(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol
SMILESCOCOCC1CC(OCOC)C2(CCCO)[C@@H](C1)C[C@H](O)[C@H]2CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H56O7Si/c1-35(2,3)44(30-14-8-6-9-15-30,31-16-10-7-11-17-31)43-21-12-18-32-33(38)24-29-22-28(25-41-26-39-4)23-34(42-27-40-5)36(29,32)19-13-20-37/h6-11,14-17,28-29,32-34,37-38H,12-13,18-27H2,1-5H3/t28?,29-,32+,33-,34?,36?/m0/s1
InChIKeyRHRAUJDSZMSITP-CBZNWMSUSA-N
MW628.92 g/mol
LogP5.12
Rot. Bonds17

About (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol

(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol (PubChem CID 135019606) has the molecular formula C36H56O7Si and a molecular weight of 628.92 g/mol. Its IUPAC name is (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol.

Molecular Properties

Compound Name(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol
PubChem CID135019606
Molecular FormulaC36H56O7Si
Molecular Weight628.92 g/mol
Exact Mass628.38
IUPAC Name(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol
SMILESCOCOCC1CC(OCOC)C2(CCCO)[C@@H](C1)C[C@H](O)[C@H]2CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H56O7Si/c1-35(2,3)44(30-14-8-6-9-15-30,31-16-10-7-11-17-31)43-21-12-18-32-33(38)24-29-22-28(25-41-26-39-4)23-34(42-27-40-5)36(29,32)19-13-20-37/h6-11,14-17,28-29,32-34,37-38H,12-13,18-27H2,1-5H3/t28?,29-,32+,33-,34?,36?/m0/s1
InChIKeyRHRAUJDSZMSITP-CBZNWMSUSA-N
XLogP5.12
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol?
The IUPAC name of (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol (CID 135019606) is (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol.
What is the SMILES notation for (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol?
The canonical SMILES for (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol is COCOCC1CC(OCOC)C2(CCCO)[C@@H](C1)C[C@H](O)[C@H]2CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol?
The InChIKey is RHRAUJDSZMSITP-CBZNWMSUSA-N. The full InChI is InChI=1S/C36H56O7Si/c1-35(2,3)44(30-14-8-6-9-15-30,31-16-10-7-11-17-31)43-21-12-18-32-33(38)24-29-22-28(25-41-26-39-4)23-34(42-27-40-5)36(29,32)19-13-20-37/h6-11,14-17,28-29,32-34,37-38H,12-13,18-27H2,1-5H3/t28?,29-,32+,33-,34?,36?/m0/s1.
What are the key properties of (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol?
(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol has a molecular weight of 628.92 g/mol, XLogP of 5.12, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-2-ol is sourced from PubChem (CID 135019606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).